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Comparison of calculated and experimentally determined fundamental frequencies and anharmonic shifts of 9-mA in cm−1. Values for 9-MA-d2 are given in parantheses.
| Experiment | HF/6-311+G** | |
|---|---|---|
| νa | 3525 | 3530 (2861) |
| νs | 3413 | 3406 (2704) |
| Δaa | 60 | 46 (31) |
| Δss | 93 | 69 (35) |
| Δas | 133 | 106 (68) |
| Δtot | 284 | 219 (134) |
| Δloc | 135 | 107 (65) |
| Δc | 14 | 6 (5) |
